CID 3842046

618441-33-1

Structural Information

Molecular Formula
C26H23BrN4O4S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)NC4=CC=C(C=C4)C(=O)OC
InChI
InChI=1S/C26H23BrN4O4S/c1-17-7-13-20(14-8-17)35-15-23-29-30-26(31(23)22-6-4-3-5-21(22)27)36-16-24(32)28-19-11-9-18(10-12-19)25(33)34-2/h3-14H,15-16H2,1-2H3,(H,28,32)
InChIKey
LRTAVHBVBJXCNS-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.0623 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.06958 214.9
[M+Na]+ 589.05152 223.8
[M-H]- 565.05502 226.5
[M+NH4]+ 584.09612 221.0
[M+K]+ 605.02546 211.1
[M+H-H2O]+ 549.05956 210.8
[M+HCOO]- 611.06050 228.0
[M+CH3COO]- 625.07615 244.3
[M+Na-2H]- 587.03697 214.4
[M]+ 566.06175 239.3
[M]- 566.06285 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.